Re: [SIESTA-L] constr.f problems

2021-05-21 Por tôpico Alberto Garcia
Hi, For this simple kind of constraint, you should not need to write your own constr.f file. You can use the constraint-specification options described in the manual. Best regards, Alberto - El 20 de Mayo de 2021, a las 10:40, Pablo Álvarez Rodríguez pablo96carnic...@gmail.com

Re: [SIESTA-L] constr.f problems

2021-05-21 Por tôpico Oscar
Hi, I think that the coordinates "xa" can only be used as an input. In this constr.f routine you can only change the values of the forces and stresses of the system, as they are the only outputs coming from this routine. I guess that you are also including the section: %block

Re: [SIESTA-L] constr.f problems

2021-05-21 Por tôpico Roberto Pasianot
Hi Pablo, That should work, but notice that if you wnat to run in parallel then constr.f must be MPI-aware, ¿is it?. Let me doubt because in that case it would be called constr.F90 and contain stuff such as, #ifdef MPI bla, bla, #endif Cheers, Roberto On 20/05/21 05:40, Pablo Álvarez